Synonyms: WRC-0470
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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5
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Rotatable bonds
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5
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Topological polar surface area
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163.93
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Molecular weight
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391.2
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XLogP
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2.16
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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OCC1OC(C(C1O)O)n1cnc2c1nc(NN=CC1CCCCC1)nc2N
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Isomeric SMILES
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OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=C/C1CCCCC1)nc2N
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InChI
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InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1
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InChI Key
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XJFMHMFFBSOEPR-DNZQAUTHSA-N
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